5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C10H9N3O2S — CID 801147

IUPAC5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCn1cccc1C=C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C10H9N3O2S/c1-13-4-2-3-6(13)5-7-8(14)11-10(16)12-9(7)15/h2-5H,1H3,(H2,11,12,14,15,16)
InChIKeyIBCLSEAUKSTXPP-UHFFFAOYSA-N
MW235.27 g/mol
LogP-0.06
Rot. Bonds1

About 5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 801147) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID801147
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCn1cccc1C=C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C10H9N3O2S/c1-13-4-2-3-6(13)5-7-8(14)11-10(16)12-9(7)15/h2-5H,1H3,(H2,11,12,14,15,16)
InChIKeyIBCLSEAUKSTXPP-UHFFFAOYSA-N
XLogP-0.06
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 801147) is 5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cn1cccc1C=C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is IBCLSEAUKSTXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c1-13-4-2-3-6(13)5-7-8(14)11-10(16)12-9(7)15/h2-5H,1H3,(H2,11,12,14,15,16).
What are the key properties of 5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 235.27 g/mol, XLogP of -0.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 801147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).